SMILES:
CN1CC2CC(n3cc(I)c4c(Cl)ncnc43)CC2C1Molecular Processing
Molecular formula
C14H16ClIN4
Molecular weight
402.67
Exact mass
402.0108
XLogP
3.2
TPSA
33.95
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
1
Heavy atoms
20
Rings
4
Aromatic rings
2
Saturated rings
2
Aliphatic rings
2
Stereo centers
2
Undefined stereo
2
Formal charge
0
Heteroatoms
6
Covalent units
1
Fraction Csp3
0.571
Molar refractivity
88
Supplementary Information
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